[
  {
    "molid": "mol21166",
    "smiles": "CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1",
        "std_free_energy": -3.6783344745635986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[NH2+]Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1",
        "std_free_energy": -8.107576370239258,
        "relative_population": 0.9803890412301932
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)CNCc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1",
        "std_free_energy": 2.6223206520080566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]